3-{2-oxo-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 485922
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C22H24N4O3/c27-21(15-26-19-6-1-2-7-20(19)29-22(26)28)25-12-16-8-9-18(25)14-24(11-16)13-17-5-3-4-10-23-17/h1-7,10,16,18H,8-9,11-15H2/t16-,18+/m0/s1
• InChIKey: QEWHQVQOPNEVDO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-oxo-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 15.144508
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31454012
• LogD (pH = 7.4): 1.1328164
• Log P: 1.3195639
• 摩尔折射率: 106.8853 cm^3
• 极化性: 41.700706 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.07
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4